摘要
以距离比较法所获得的顺式氰基丙烯酸酯化合物的活性构象为模板,对39个该类化合物采用比较分子场方法进行了三维构效关系的研究。结果表明,所获得的药效团模型具有很好的预测能力。同时采用量子化学的方法对活性构象模板分子电子结构作了讨论。
3D - QSAR studies were conducted to 39 ( Z) - cyanoacrylate compounds by using Comparative Molecular Field Analysis(CoMFA) with five active conformations from Distance Comparisons method of (Z) - cyanoacrylate compounds as templates. The pharmacophore model showed good predictive ability. In the paper the electronic structures of the template molecules are discussed through quantum chemistry calculation.
出处
《有机化学》
SCIE
CAS
CSCD
北大核心
2000年第6期893-899,共7页
Chinese Journal of Organic Chemistry
基金
天津市教委自然科学基金(97202)
关键词
光系统Ⅱ抑制剂
三维构效关系
顺式氰基丙烯酸酯
Inhibitors of photosystem II, 3D - QSAR, electronic structure, (Z) - cyanoacrynates
